#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202398.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2202398
loop_
_publ_author_name
'M. M. Govind'
'S. Selvanayagam'
'D. Velmurugan'
'K. Ravikumar'
'R. Rathna Durga'
'R. Raghunathan'
_publ_section_title
;
1,2,3,4-Tetrahydro-4'-furfuryl-1'-methylnaphthene-2-spiro-3'-pyrrolidine-2'-
spiro-1''-acenaphthene-1,2''-dione
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1875
_journal_page_last               o1877
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C29 H23 N O3'
_chemical_formula_moiety         'C29 H23 N O3'
_chemical_formula_sum            'C29 H23 N O3'
_chemical_formula_weight         433.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.9930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9109(7)
_cell_length_b                   11.3292(7)
_cell_length_c                   17.3573(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2272.7(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.267
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N1 0.65564(14) 0.82744(15) 0.11365(9) 0.0613(4) Uani d . 1 . . N
C2 0.71796(15) 0.80494(15) 0.05206(10) 0.0500(4) Uani d . 1 . . C
C3 0.81151(15) 0.70973(15) 0.09329(10) 0.0486(4) Uani d . 1 . . C
C4 0.82280(16) 0.73191(16) 0.18471(10) 0.0529(4) Uani d . 1 . . C
H4 0.7895 0.6626 0.2047 0.064 Uiso calc R 1 . . H
C5 0.74264(18) 0.8347(2) 0.18878(11) 0.0656(5) Uani d . 1 . . C
H5A 0.7076 0.8264 0.2335 0.079 Uiso calc R 1 . . H
H5B 0.7839 0.9092 0.1934 0.079 Uiso calc R 1 . . H
C6 0.63491(15) 0.77233(15) -0.02642(10) 0.0499(4) Uani d . 1 . . C
C7 0.55041(17) 0.69020(18) -0.04559(12) 0.0622(5) Uani d . 1 . . C
H7 0.5354 0.6400 -0.0069 0.075 Uiso calc R 1 . . H
C8 0.4850(2) 0.6814(2) -0.12521(14) 0.0742(6) Uani d . 1 . . C
H8 0.4274 0.6243 -0.1381 0.089 Uiso calc R 1 . . H
C9 0.5038(2) 0.7539(2) -0.18352(13) 0.0757(6) Uani d . 1 . . C
H9 0.4604 0.7445 -0.2354 0.091 Uiso calc R 1 . . H
C10 0.58824(18) 0.84282(18) -0.16562(11) 0.0619(5) Uani d . 1 . . C
C11 0.6165(2) 0.9272(2) -0.21738(13) 0.0771(7) Uani d . 1 . . C
H11 0.5791 0.9251 -0.2710 0.093 Uiso calc R 1 . . H
C12 0.6969(2) 1.0109(2) -0.19060(14) 0.0812(7) Uani d . 1 . . C
H12 0.7126 1.0654 -0.2266 0.097 Uiso calc R 1 . . H
C13 0.7585(2) 1.01967(19) -0.10996(14) 0.0732(6) Uani d . 1 . . C
H13 0.8133 1.0785 -0.0927 0.088 Uiso calc R 1 . . H
C14 0.73351(17) 0.93692(16) -0.05835(11) 0.0567(5) Uani d . 1 . . C
C15 0.65123(16) 0.84995(15) -0.08621(10) 0.0518(4) Uani d . 1 . . C
C16 0.77859(18) 0.91784(16) 0.02799(12) 0.0596(5) Uani d . 1 . . C
C17 0.76012(15) 0.58683(15) 0.07125(10) 0.0501(4) Uani d . 1 . . C
C18 0.77875(17) 0.52910(17) -0.00150(11) 0.0572(5) Uani d . 1 . . C
C19 0.7186(2) 0.42524(19) -0.02707(13) 0.0721(6) Uani d . 1 . . C
H19 0.6736 0.3905 0.0037 0.086 Uiso calc R 1 . . H
C20 0.7256(3) 0.3733(2) -0.09830(16) 0.0906(8) Uani d . 1 . . C
H20 0.6852 0.3042 -0.1155 0.109 Uiso calc R 1 . . H
C21 0.7932(3) 0.4253(3) -0.14321(15) 0.0959(9) Uani d . 1 . . C
H21 0.7969 0.3918 -0.1914 0.115 Uiso calc R 1 . . H
C22 0.8543(2) 0.5251(3) -0.11766(13) 0.0838(8) Uani d . 1 . . C
H22 0.9003 0.5578 -0.1485 0.101 Uiso calc R 1 . . H
C23 0.84983(18) 0.58022(19) -0.04587(11) 0.0628(5) Uani d . 1 . . C
C24 0.91809(19) 0.6885(2) -0.01773(13) 0.0695(6) Uani d . 1 . . C
H24A 0.8824 0.7551 -0.0495 0.083 Uiso calc R 1 . . H
H24B 0.9954 0.6791 -0.0257 0.083 Uiso calc R 1 . . H
C25 0.92695(17) 0.71563(19) 0.06958(12) 0.0614(5) Uani d . 1 . . C
H25A 0.9593 0.7940 0.0813 0.074 Uiso calc R 1 . . H
H25B 0.9802 0.6600 0.1018 0.074 Uiso calc R 1 . . H
C26 0.94074(17) 0.74678(16) 0.23608(11) 0.0580(5) Uani d . 1 . . C
C27 0.99912(19) 0.66839(18) 0.28728(13) 0.0680(6) Uani d . 1 . . C
H27 0.9751 0.5922 0.2953 0.082 Uiso calc R 1 . . H
C28 1.1035(2) 0.7211(3) 0.32708(16) 0.0969(9) Uani d . 1 . . C
H28 1.1610 0.6868 0.3667 0.116 Uiso calc R 1 . . H
C29 1.1051(2) 0.8266(3) 0.29826(16) 0.0899(8) Uani d . 1 . . C
H29 1.1652 0.8805 0.3138 0.108 Uiso calc R 1 . . H
O30 1.00188(16) 0.84744(14) 0.23981(10) 0.0847(5) Uani d . 1 . . O
C31 0.5751(2) 0.9259(2) 0.09961(15) 0.0866(7) Uani d . 1 . . C
H31A 0.5392 0.9329 0.1433 0.130 Uiso calc R 1 . . H
H31B 0.5168 0.9124 0.0515 0.130 Uiso calc R 1 . . H
H31C 0.6160 0.9974 0.0947 0.130 Uiso calc R 1 . . H
O32 0.84673(16) 0.97926(14) 0.07339(10) 0.0885(5) Uani d . 1 . . O
O33 0.70311(13) 0.53766(12) 0.11107(8) 0.0651(4) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.0611(9) 0.0762(10) 0.0492(8) 0.0180(8) 0.0187(7) 0.0015(7)
C2 0.0544(10) 0.0524(9) 0.0440(9) 0.0041(7) 0.0137(7) 0.0044(7)
C3 0.0494(9) 0.0536(9) 0.0449(9) 0.0052(7) 0.0155(7) 0.0076(7)
C4 0.0577(10) 0.0572(10) 0.0440(9) -0.0030(8) 0.0123(7) 0.0046(7)
C5 0.0707(12) 0.0815(14) 0.0474(10) 0.0126(10) 0.0195(9) -0.0013(9)
C6 0.0516(10) 0.0514(9) 0.0475(9) 0.0086(7) 0.0136(7) 0.0056(7)
C7 0.0569(11) 0.0641(11) 0.0645(12) 0.0000(9) 0.0127(9) 0.0102(9)
C8 0.0663(13) 0.0765(14) 0.0727(14) -0.0068(11) 0.0029(10) -0.0025(11)
C9 0.0786(14) 0.0886(15) 0.0541(11) 0.0063(12) 0.0046(10) -0.0065(11)
C10 0.0705(12) 0.0706(12) 0.0478(10) 0.0198(10) 0.0207(9) 0.0049(8)
C11 0.0903(16) 0.0956(17) 0.0506(11) 0.0222(14) 0.0272(11) 0.0173(11)
C12 0.0982(17) 0.0872(16) 0.0704(14) 0.0205(14) 0.0438(13) 0.0349(12)
C13 0.0823(15) 0.0612(12) 0.0839(15) 0.0063(10) 0.0355(12) 0.0182(10)
C14 0.0660(11) 0.0502(10) 0.0586(10) 0.0101(8) 0.0243(9) 0.0092(8)
C15 0.0577(10) 0.0525(10) 0.0491(9) 0.0132(8) 0.0205(8) 0.0056(7)
C16 0.0683(12) 0.0496(10) 0.0607(11) 0.0013(9) 0.0155(9) 0.0025(8)
C17 0.0531(9) 0.0531(9) 0.0458(9) 0.0087(7) 0.0150(7) 0.0072(7)
C18 0.0639(11) 0.0595(11) 0.0489(9) 0.0182(9) 0.0154(8) 0.0035(8)
C19 0.0820(14) 0.0698(13) 0.0632(12) 0.0107(11) 0.0152(11) -0.0079(10)
C20 0.106(2) 0.0851(16) 0.0752(15) 0.0218(15) 0.0112(14) -0.0227(13)
C21 0.107(2) 0.120(2) 0.0596(14) 0.0396(18) 0.0182(14) -0.0211(14)
C22 0.0891(16) 0.114(2) 0.0544(12) 0.0383(15) 0.0296(11) 0.0090(12)
C23 0.0643(12) 0.0771(13) 0.0510(10) 0.0297(10) 0.0216(9) 0.0110(9)
C24 0.0660(12) 0.0830(14) 0.0706(13) 0.0186(11) 0.0380(10) 0.0193(11)
C25 0.0521(10) 0.0709(12) 0.0650(12) 0.0050(9) 0.0216(9) 0.0104(9)
C26 0.0633(11) 0.0545(10) 0.0545(10) -0.0028(8) 0.0111(8) -0.0050(8)
C27 0.0705(13) 0.0533(11) 0.0734(13) 0.0000(9) 0.0041(10) 0.0136(9)
C28 0.0806(17) 0.122(2) 0.0781(17) 0.0121(16) -0.0006(13) 0.0120(16)
C29 0.0687(14) 0.126(2) 0.0750(15) -0.0336(15) 0.0180(12) -0.0326(15)
O30 0.0951(12) 0.0762(10) 0.0837(11) -0.0162(9) 0.0233(9) -0.0011(8)
C31 0.0840(16) 0.1029(18) 0.0743(14) 0.0400(14) 0.0222(12) -0.0013(12)
O32 0.1075(13) 0.0691(10) 0.0809(11) -0.0245(9) 0.0074(9) -0.0028(8)
O33 0.0840(9) 0.0603(8) 0.0574(8) -0.0096(7) 0.0298(7) 0.0014(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C31 . 1.453(3) ?
N1 C5 . 1.459(2) y
N1 C2 . 1.464(2) y
C2 C6 . 1.523(2) ?
C2 C16 . 1.574(3) ?
C2 C3 . 1.591(2) y
C3 C25 . 1.529(3) ?
C3 C17 . 1.532(2) ?
C3 C4 . 1.580(2) ?
C4 C26 . 1.480(3) ?
C4 C5 . 1.519(3) ?
C4 H4 . 0.9800 ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.352(3) ?
C6 C15 . 1.409(2) ?
C7 C8 . 1.416(3) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.363(3) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.404(3) ?
C9 H9 . 0.9300 ?
C10 C15 . 1.403(3) ?
C10 C11 . 1.407(3) ?
C11 C12 . 1.348(4) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.418(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.378(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.391(3) ?
C14 C16 . 1.481(3) ?
C16 O32 . 1.206(2) ?
C17 O33 . 1.215(2) ?
C17 C18 . 1.486(2) ?
C18 C19 . 1.393(3) ?
C18 C23 . 1.400(3) ?
C19 C20 . 1.390(3) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.381(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.359(4) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.406(3) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.488(3) ?
C24 C25 . 1.525(3) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 C27 . 1.328(3) ?
C26 O30 . 1.346(2) ?
C27 C28 . 1.402(3) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.297(4) ?
C28 H28 . 0.9300 ?
C29 O30 . 1.412(3) ?
C29 H29 . 0.9300 ?
C31 H31A . 0.9600 ?
C31 H31B . 0.9600 ?
C31 H31C . 0.9600 ?